2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline

C16H25N3O2 — CID 107350798

IUPAC2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CN(C)C2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-11-17-16-13(7-6-10-15(16)19(20)21)12-18(2)14-8-4-5-9-14/h6-7,10,14,17H,3-5,8-9,11-12H2,1-2H3
InChIKeySAKSDGNFDJOOLF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.79
Rot. Bonds7

About 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline

2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline (PubChem CID 107350798) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline.

Molecular Properties

Compound Name2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
PubChem CID107350798
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CN(C)C2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-11-17-16-13(7-6-10-15(16)19(20)21)12-18(2)14-8-4-5-9-14/h6-7,10,14,17H,3-5,8-9,11-12H2,1-2H3
InChIKeySAKSDGNFDJOOLF-UHFFFAOYSA-N
XLogP3.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline
CID 107351347
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
2-[(2-hydrazinyl-3-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 107353144
N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
CID 107350901
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline?
The IUPAC name of 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline (CID 107350798) is 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline.
What is the SMILES notation for 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline?
The canonical SMILES for 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline is CCCNc1c(CN(C)C2CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline?
The InChIKey is SAKSDGNFDJOOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-11-17-16-13(7-6-10-15(16)19(20)21)12-18(2)14-8-4-5-9-14/h6-7,10,14,17H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline?
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline has a molecular weight of 291.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline is sourced from PubChem (CID 107350798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).